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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-326.019877
Energy at 298.15K-326.022958
HF Energy-326.019877
Nuclear repulsion energy51.704254
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at BLYP/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3293 3047 8.58      
2 A1 2576 2383 1.01      
3 A1 1569 1452 0.98      
4 A1 1099 1017 35.07      
5 A1 1015 939 43.87      
6 A2 856 792 0.00      
7 B1 821 759 9.00      
8 B1 299 276 32.31      
9 B2 3437 3180 0.72      
10 B2 2637 2440 20.48      
11 B2 946 875 59.61      
12 B2 558 516 14.38      

Unscaled Zero Point Vibrational Energy (zpe) 9552.1 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 8837.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at BLYP/STO-3G
ABC
3.54993 0.50003 0.43830

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.142
Si2 0.000 0.000 0.549
H3 0.000 0.923 -1.740
H4 0.000 -0.923 -1.740
H5 0.000 1.227 1.325
H6 0.000 -1.227 1.325

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.69111.09951.09952.75582.7558
Si21.69112.46792.46791.45181.4518
H31.09952.46791.84553.08063.7439
H41.09952.46791.84553.74393.0806
H52.75581.45183.08063.74392.4531
H62.75581.45183.74393.08062.4531

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.342 C1 Si2 H6 122.342
Si2 C1 H3 122.937 Si2 C1 H4 122.937
H3 C1 H4 114.127 H5 Si2 H6 115.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.394      
2 Si 0.515      
3 H 0.055      
4 H 0.055      
5 H -0.116      
6 H -0.116      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.789 0.789
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.327 0.000 0.000
y 0.000 -18.587 0.000
z 0.000 0.000 -19.024
Traceless
 xyz
x 0.479 0.000 0.000
y 0.000 0.088 0.000
z 0.000 0.000 -0.567
Polar
3z2-r2-1.134
x2-y20.260
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.835 0.000 0.000
y 0.000 2.315 0.000
z 0.000 0.000 4.236


<r2> (average value of r2) Å2
<r2> 37.973
(<r2>)1/2 6.162